Publications by authors named "Jasmin Simons"

Microgels are commonly applied as solute carriers, where the size, density, and functionality of the microgels depend on solute binding. As representatives for ionic solutes with high affinity for the microgel, we study here the effect of superchaotropic Keggin polyoxometalates (POMs) PWO (PW) and SiWO (SiW) on the aqueous swelling and internal structure of nonionic poly(-isopropylacrylamide) (pNiPAM) microgels by light scattering techniques and small-angle X-ray scattering. Due to their weak hydration, these POMs bind spontaneously to the microgels at millimolar concentrations.

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Future technologies are in need of solid-state materials showing the desired chemical and physical properties, and designing such materials requires a proper understanding of their electronic structures. In this context, recent research on chalcogenides, which were classified as 'incipient metals' and included phase-change data storage materials as well as thermoelectrics, revealed a remarkable electronic behavior and possible state (dubbed 'metavalency') proposed for the frontier between entire electron localization and delocalization. Because the members of the family of the polar intermetallics vary widely in their properties as well as electronic structures, one may wonder if the aforementioned electronic characteristics are also achieved for certain polar intermetallics.

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The tailored (computational) design of materials addressing future challenges requires a thorough understanding of their electronic structures. This becomes very apparent for a given material existing in a certain homogeneity range, as its particular composition influences its electronic structure and, eventually, its physical properties. This led us to explore the influence and, furthermore, the origin of vacancies in the crystal structures of rock salt-type superconductors by means of quantum-chemical techniques.

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